Ethanehydrazonoyl bromide, N-(4-nitrophenyl)- structure

3D Mol Similar

Ethanehydrazonoyl bromide, N-(4-nitrophenyl)-

Iupac Name：3-nitrobenzaldehyde

CAS No.：99-61-6

Molecular Weight：151.121

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1. Names and Identifiers

1.1 Name: Ethanehydrazonoyl bromide, N-(4-nitrophenyl)-
1.2 Synonyms: CTK1B4786 DTXSID90784342 N-(4-Nitrophenyl)ethanehydrazonoyl bromide

1.3 CAS No.: 99-61-6

1.4 CID: 7449

1.5 Molecular Formula: C₂₃H₁₉N₇O₂ (isomer)

1.6 Inchi: InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H

1.7 InChkey: ZETIVVHRRQLWFW-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C=O

1.9 Isomers Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C=O

2. Properties

3.1 Melting point: 56-59℃

3.1 Refractive index: 1.617

3.1 Precise Quality: 151.02700

3.1 PSA: 62.89000

3.1 logP: 1.93050

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Packing Group: Z01

4.1 RIDADR: 25kgs

4.1 WGK Germany: 3

4.1 RTECS: CU7250000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：151.121g/mol
Molecular Formula：C_₂₃H_₁₉N_₇O_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：151.026943022
Monoisotopic Mass：151.026943022
Complexity：164
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：62.9
Heavy Atom Count：11
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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